ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate

C13H13F9O5S — CID 11102432

IUPACethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H13F9O5S/c1-2-26-9(23)7-5-3-4-6-8(7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H2,1H3
InChIKeyUBBVJWWTIRFBIK-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.15
Rot. Bonds7

About ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate

ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate (PubChem CID 11102432) has the molecular formula C13H13F9O5S and a molecular weight of 452.29 g/mol. Its IUPAC name is ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
PubChem CID11102432
Molecular FormulaC13H13F9O5S
Molecular Weight452.29 g/mol
Exact Mass452.03
IUPAC Nameethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H13F9O5S/c1-2-26-9(23)7-5-3-4-6-8(7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H2,1H3
InChIKeyUBBVJWWTIRFBIK-UHFFFAOYSA-N
XLogP4.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate (CID 11102432) is ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1.
What is the InChIKey of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate?
The InChIKey is UBBVJWWTIRFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O5S/c1-2-26-9(23)7-5-3-4-6-8(7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-6H2,1H3.
What are the key properties of ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate?
ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate has a molecular weight of 452.29 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 11102432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).